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Showing metabocard for xi-1-Ethoxy-1-pentyloxyethane (HMDB0037634)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:53:04 UTC
Update Date2023-02-21 17:25:54 UTC
HMDB IDHMDB0037634
Secondary Accession Numbers
  • HMDB37634
Metabolite Identification
Common Namexi-1-Ethoxy-1-pentyloxyethane
Descriptionxi-1-Ethoxy-1-pentyloxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. xi-1-Ethoxy-1-pentyloxyethane has been detected, but not quantified in, fruits. This could make XI-1-ethoxy-1-pentyloxyethane a potential biomarker for the consumption of these foods. xi-1-Ethoxy-1-pentyloxyethane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on xi-1-Ethoxy-1-pentyloxyethane.
Structure
Data?1677000354
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037634 (xi-1-Ethoxy-1-pentyloxyethane)


  Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037634 (xi-1-Ethoxy-1-pentyloxyethane)

HMDB0037634
     RDKit          3D
xi-1-Ethoxy-1-pentyloxyethane
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.0576   -0.1770   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    0.4278   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -0.0307   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.6020    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    0.2009   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    0.8253    0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    0.5066    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    1.7248   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -0.1624    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -1.4490    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -1.4167   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -1.1908   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -0.2349   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    0.4568   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.5256   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    0.1133    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.2716   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -1.1305   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374    1.6890    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.2346    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.8893   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.5103   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.1942   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    2.3722   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    1.4308   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    2.3063    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -2.0337    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -1.9728    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -1.4802   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821   -2.3038   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -0.5317   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
Download

3D SDF for HMDB0037634 (xi-1-Ethoxy-1-pentyloxyethane)


  Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037634

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC(C)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3

> <INCHI_KEY>
QMLYOIJQQWWNKE-UHFFFAOYSA-N

> <FORMULA>
C9H20O2

> <MOLECULAR_WEIGHT>
160.2539

> <EXACT_MASS>
160.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.236525594846007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethoxy-1-(pentyloxy)ethane

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.5424833869999994

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.012930119755883

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
46.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethoxy-1-(pentyloxy)ethane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037634 (xi-1-Ethoxy-1-pentyloxyethane)

HMDB0037634
     RDKit          3D
xi-1-Ethoxy-1-pentyloxyethane
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.0576   -0.1770   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    0.4278   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -0.0307   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.6020    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    0.2009   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    0.8253    0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    0.5066    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    1.7248   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -0.1624    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -1.4490    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -1.4167   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -1.1908   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -0.2349   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    0.4568   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.5256   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    0.1133    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.2716   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -1.1305   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374    1.6890    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.2346    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.8893   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.5103   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.1942   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    2.3722   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    1.4308   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    2.3063    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -2.0337    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -1.9728    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -1.4802   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821   -2.3038   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -0.5317   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0037634 (xi-1-Ethoxy-1-pentyloxyethane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.255  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.588  -1.897   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    3   10   11                                                  
CONECT   10    5    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037634 (xi-1-Ethoxy-1-pentyloxyethane)

COMPND    HMDB0037634
HETATM    1  C1  UNL     1       5.058  -0.177  -0.876  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.935   0.428  -0.061  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.579  -0.031  -0.570  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.518   0.602   0.277  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.125   0.201  -0.158  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.804   0.825   0.672  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.118   0.507   0.336  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.839   1.725  -0.185  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.782  -0.162   1.318  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.168  -1.449   0.994  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.095  -1.417  -0.203  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.324  -1.191  -0.510  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.785  -0.235  -1.960  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.968   0.457  -0.834  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.046   1.526  -0.135  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.056   0.113   0.978  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.483   0.272  -1.644  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.533  -1.130  -0.561  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.637   1.689   0.282  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.655   0.235   1.316  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.031  -0.889  -0.053  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.037   0.510  -1.205  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.043  -0.194  -0.549  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.072   2.372  -0.664  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.547   1.431  -0.974  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.333   2.306   0.616  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.545  -2.034   1.826  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.229  -1.973   0.645  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.512  -1.480  -1.140  1.00  0.00           H  
HETATM   30  H19 UNL     1      -4.782  -2.304  -0.128  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.763  -0.532  -0.184  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   10
CONECT   10   11   27   28
CONECT   11   29   30   31
END
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SMILES for HMDB0037634 (xi-1-Ethoxy-1-pentyloxyethane)

CCCCCOC(C)OCC
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INCHI for HMDB0037634 (xi-1-Ethoxy-1-pentyloxyethane)

InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3
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SynonymsNot Available
Chemical FormulaC9H20O2
Average Molecular Weight160.2539
Monoisotopic Molecular Weight160.146329884
IUPAC Name1-ethoxy-1-(pentyloxy)ethane
Traditional Name1-ethoxy-1-(pentyloxy)ethane
CAS Registry NumberNot Available
SMILES
CCCCCOC(C)OCC
InChI Identifier
InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3
InChI KeyQMLYOIJQQWWNKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point173.00 to 175.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility352.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.550 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.71 g/LALOGPS
logP2.53ALOGPS
logP2.54ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.93 m³·mol⁻¹ChemAxon
Polarizability20.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.71431661259
DarkChem[M-H]-133.52931661259
DeepCCS[M+H]+144.15430932474
DeepCCS[M-H]-141.74330932474
DeepCCS[M-2H]-178.27330932474
DeepCCS[M+Na]+153.4230932474
AllCCS[M+H]+141.332859911
AllCCS[M+H-H2O]+137.432859911
AllCCS[M+NH4]+144.932859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-142.832859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-147.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.79 minutes32390414
Predicted by Siyang on May 30, 202217.589 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.2 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2233.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid617.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid225.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid392.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid292.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid749.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid777.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)107.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1538.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid485.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1508.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid508.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate484.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA568.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-1-Ethoxy-1-pentyloxyethaneCCCCCOC(C)OCC1147.2Standard polar33892256
xi-1-Ethoxy-1-pentyloxyethaneCCCCCOC(C)OCC1002.4Standard non polar33892256
xi-1-Ethoxy-1-pentyloxyethaneCCCCCOC(C)OCC1000.3Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016750
KNApSAcK IDNot Available
Chemspider ID102576
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound114523
PDB IDNot Available
ChEBI ID87272
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1385071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .